[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C22H27N3O6 — CID 55324130

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H27N3O6/c1-13(25-20(28)16-6-4-5-7-17(16)21(25)29)22(30)31-12-18(26)23-15-10-8-14(9-11-15)19(27)24(2)3/h8-11,13,16-17H,4-7,12H2,1-3H3,(H,23,26)
InChIKeyYSEFZZDRZQCBJN-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.43
Rot. Bonds6

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55324130) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55324130
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H27N3O6/c1-13(25-20(28)16-6-4-5-7-17(16)21(25)29)22(30)31-12-18(26)23-15-10-8-14(9-11-15)19(27)24(2)3/h8-11,13,16-17H,4-7,12H2,1-3H3,(H,23,26)
InChIKeyYSEFZZDRZQCBJN-UHFFFAOYSA-N
XLogP1.43
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927609
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55941638
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846893
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572511
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324279
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846732
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7782647
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572517
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572671
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572548

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55324130) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is YSEFZZDRZQCBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-13(25-20(28)16-6-4-5-7-17(16)21(25)29)22(30)31-12-18(26)23-15-10-8-14(9-11-15)19(27)24(2)3/h8-11,13,16-17H,4-7,12H2,1-3H3,(H,23,26).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 429.47 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55324130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).